Furan-2-ylmethyl acetate

Introduction

CAS No. :	623-17-6	MDL No. :	MFCD00003251
Formula :	C7H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKOYRRWBOKMNRG-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	12170
Synonyms :		Chemical Name :	Furan-2-ylmethyl acetate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.57
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	6.58 mg/ml ; 0.047 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	10.7 mg/ml ; 0.0765 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.21 mg/ml ; 0.00861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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